pretilachlor_CONF1368_octanol

Title:	pretilachlor_CONF1368_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366422
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF1368_octanol
Cl	-0.943722	-2.770514	2.782945
O	2.132294	-0.053405	-1.661329
O	1.170244	-0.974316	2.006312
N	0.086821	0.309263	0.492862
C	-1.182358	0.826845	0.078779
C	-1.793934	0.356415	-1.089178
C	-1.797970	1.803929	0.876462
C	1.278683	1.125678	0.252126
C	-1.182086	-0.685107	-1.985736
C	-1.177210	2.348737	2.136268
C	2.461480	0.409734	-0.374923
C	-3.036588	0.879362	-1.441967
C	-3.036207	2.301198	0.484324
C	0.146333	-0.675718	1.422901
C	-3.654940	1.843882	-0.666975
C	-0.768127	-0.107370	-3.337864
C	-0.598041	3.747765	1.940429
C	2.823105	-1.213157	-2.069729
C	-1.173151	-1.386063	1.693606
C	4.291933	-0.989558	-2.393465
C	4.936751	-2.269357	-2.905521
H	0.973616	1.947444	-0.395443
H	1.622560	1.574455	1.189004
H	-1.913975	-1.480077	-2.150489
H	-0.323951	-1.153057	-1.506977
H	-1.945349	2.389546	2.912163
H	-0.399543	1.689324	2.522152
H	3.282179	1.138356	-0.413458
H	2.800278	-0.411269	0.262854
H	-3.527835	0.513515	-2.336143
H	-3.525403	3.046995	1.100259
H	-4.624576	2.231560	-0.952900
H	-0.296688	-0.871950	-3.956844
H	-0.060032	0.713173	-3.223273
H	-1.629021	0.273034	-3.889054
H	0.178267	3.757389	1.174697
H	-0.155993	4.114058	2.867816
H	-1.369415	4.457376	1.637914
H	2.730612	-1.998391	-1.305486
H	2.304870	-1.574800	-2.962183
H	-1.621761	-1.754225	0.772149
H	-1.885740	-0.708465	2.163719
H	4.380517	-0.199509	-3.144473
H	4.827407	-0.643068	-1.504705
H	4.882201	-3.068365	-2.163306
H	5.989840	-2.116596	-3.142754
H	4.445175	-2.628480	-3.811859

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.776514
O2	C11	1.406308
O2	C18	1.410332
O3	C14	1.215699
N4	C8	1.464589
N4	C14	1.355987
N4	C5	1.431842
C5	C7	1.403556
C5	C6	1.399805
C6	C9	1.504308
C6	C12	1.393601
C7	C13	1.390784
C7	C10	1.506410
C8	C11	1.518149
C8	H23	1.094254
C8	H22	1.089821
C9	H25	1.088386
C9	C16	1.527545
C9	H24	1.093061
C10	C17	1.526784
C10	H27	1.090183
C10	H26	1.092573
C11	H29	1.093430
C11	H28	1.098145
C12	C15	1.383210
C12	H30	1.083844
C13	H31	1.083929
C13	C15	1.384723
C14	C19	1.522797
C15	H32	1.082701
C16	H33	1.090859
C16	H35	1.090714
C16	H34	1.089872
C17	H38	1.090908
C17	H36	1.090455
C17	H37	1.090699
C18	H39	1.099643
C18	C20	1.520611
C18	H40	1.093539
C19	H41	1.088980
C19	H42	1.089921
C20	C21	1.521801
C20	H44	1.093930
C20	H43	1.093635
C21	H45	1.091912
C21	H47	1.091817
C21	H46	1.090235

Solvation input


CPCM Dielectric	-0.02634226Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99614487	Eh
Nuclear Repulsion	1941.33556446	Eh
Electronic Energy	-3270.33170933	Eh
One Electron Energy	-5674.13516150	Eh
Two Electron Energy	2403.80345217	Eh
Potential Energy	-2653.23559503	Eh
Kinetic Energy	1324.23945016	Eh
Virial Ratio	2.00359202
Dispersion correction	-0.026205775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.94258	-16.73897	-0.79639
y	12.45514	-11.03029	1.42485
z	-22.88138	21.64389	-1.23749
μ [Debye]			5.20654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99614487	Eh
Final Single Point Energy	-1329.02235064
CPCM Dielectric	-0.02634226	Eh
Nuclear Repulsion	1941.33556446	Eh
Dispersion correction	-0.026205775	Eh

Report data

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